Information card for entry 4109049

Structure parameters

• Common name: Iodo-hexakis(2.6-dimethylphenylisocyanido)-tantalum
• Formula: C54 H54 I N6 Ta
• Calculated formula: C54 H54 I N6 Ta
• SMILES: [Ta](I)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)C#[N]c1c(C)cccc1C
• Title of publication: Homoleptic Isocyanidemetalates of 4d- and 5d-Transition Metals: [Nb(CNXyl)6]-, [Ta(CNXyl)6]-, and Derivatives Thereof1
• Authors of publication: Mikhail V. Barybin; William W. Brennessel; Benjamin E. Kucera; Mikhail E. Minyaev; Victor J. Sussman; Victor G. Young; John E. Ellis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1141 - 1150
• a: 11.5129 ± 0.0006 Å
• b: 40.725 ± 0.002 Å
• c: 11.7507 ± 0.0006 Å
• α: 90°
• β: 118.769 ± 0.001°
• γ: 90°
• Cell volume: 4829.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No